Natural Product: ENC000682

NPs Basic Information

Download MOL File
Name
Isobutyramide
Molecular Formula C4H9NO
IUPAC Name*
2-methylpropanamide
SMILES
CC(C)C(=O)N
InChI
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
InChIKey
WFKAJVHLWXSISD-UHFFFAOYSA-N
Synonyms
Isobutyramide; 563-83-7; 2-Methylpropanamide; 2-Methylpropionamide; Propanamide, 2-methyl-; Isobutyrimidic acid; Isobutylamide; MFCD00008019; 82UOE7B38Z; NSC-8423; dimethylacetoamide; NSC 8423; EINECS 209-265-9; BRN 1737615; UNII-82UOE7B38Z; C-isopropylformamide; 2-methyl-propanamide; isobutyric acid amide; Isobutyramide, 99%; CRYSTALPONCEAU6R; 1-carbamoyl-1-methylethyl; 4-02-00-00852 (Beilstein Handbook Reference); 68424-61-3; CHEMBL352219; Glycerides, C16-18 and C18-unsatd. mono- and di-; DTXSID1060340; NSC8423; CHEBI:193555; ZINC1484944; BDBM50224866; AKOS001084432; CS-W019979; NCI60_041854; SY015332; DB-052904; DB-072139; FT-0627380; FT-0672107; I0102; EN300-17833; W-105521; Q10859786; Z57046209; IBO
CAS 563-83-7
PubChem CID 68424
ChEMBL ID CHEMBL352219
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acid derivativ
          • Direct Parent: Primary carboxylic acid a

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 87.12 ALogp: 0.2
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 43.1 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.498

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.556 MDCK Permeability: 0.00021824
Pgp-inhibitor: 0 Pgp-substrate: 0.419
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 21.58%
Volume Distribution (VD): 0.958 Fu: 76.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.221 CYP1A2-substrate: 0.258
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.587
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.162
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.281
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.249

ADMET: Excretion

Clearance (CL): 8.033 Half-life (T1/2): 0.32

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.06
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.125 Carcinogencity: 0.034
Eye Corrosion: 0.072 Eye Irritation: 0.943
Respiratory Toxicity: 0.021
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000149 0.529 D09PUL 0.368
ENC000376 0.500 D02XBW 0.313
ENC000382 0.429 D07ZTO 0.290
ENC000186 0.375 D00ZOF 0.286
ENC000010 0.368 D08QGD 0.286
ENC000237 0.364 D00WUF 0.281
ENC000351 0.364 D0ZK8H 0.269
ENC000771 0.346 D01BQK 0.263
ENC000824 0.333 D07CWD 0.263
ENC000246 0.320 D08HZC 0.259
*Note: the compound similarity was calculated by RDKIT.